Structure info
Layer group p42_12
Layer group number 54
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.014
Heat of formation [eV/atom] -0.111
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.146
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.985 -0.000 0.000 Yes
2 0.000 4.985 0.000 Yes
3 -0.000 0.000 18.022 No
Lengths [Å] 4.985 4.985 18.022
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 54
Layer group p42_12
Space group number (bulk in AA-stacking) 90
Space group (bulk in AA-stacking) P42_12
Point group 422
Inversion symmetry No
Structure data
Formula Se2Cu4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 24.853
Thickness [Å] 3.017

Se2Cu4 (2SeCu2-1)
Heat of formation [eV/atom] -0.11
Energy above convex hull [eV/atom] 0.01
Monolayers from C2DB
Se2Cu3 (1Se2Cu3-1) -0.11 eV/atom
Se2Cu4, (2SeCu2-1) -0.11 eV/atom
Cu2Se2 (2CuSe-1) -0.09 eV/atom
Cu2Se2 (2CuSe-2) -0.08 eV/atom
Cu2Se2 (2CuSe-3) -0.07 eV/atom
Se5Cu6 (1Se5Cu6-1) -0.07 eV/atom
Se2Cu4 (2SeCu2-2) -0.04 eV/atom
Cu2Se2 (2CuSe-4) -0.04 eV/atom
Cu2Se4 (2CuSe2-1) -0.00 eV/atom
Cu2Se2 (2CuSe-5) 0.02 eV/atom
CuSe2 (1CuSe2-1) 0.03 eV/atom
Cu2Se4 (2CuSe2-2) 0.10 eV/atom
CuSe2 (1CuSe2-2) 0.12 eV/atom
Cu2Se2 (2CuSe-6) 0.12 eV/atom
SeCu2 (1SeCu2-1) 0.14 eV/atom
CuSe2 (1CuSe2-3) 0.17 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Cu6Se4 -0.15 eV/atom
Cu6Se6 -0.14 eV/atom
Cu2Se4 -0.10 eV/atom
Cu 0.00 eV/atom
Se3 0.00 eV/atom

AB2/2SeCu2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 37.68 8.27 -0.30
yy 8.27 37.68 -0.30
xy 0.00 0.00 34.78
Stiffness tensor eigenvalues
Eigenvalue 0 29.40 N/m
Eigenvalue 1 34.78 N/m
Eigenvalue 2 45.95 N/m

Key values [eV]
Band gap (PBE) 0.146
Direct band gap (PBE) 0.146
Valence band maximum wrt. vacuum (PBE) -5.134
Conduction band minimum wrt. vacuum (PBE) -4.987
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Cu 0.22
1 Cu 0.22
2 Cu 0.22
3 Cu 0.22
4 Se -0.44
5 Se -0.44

AB2/2SeCu2/1/berry-phases0.png

AB2/2SeCu2/1/rpa-pol-x.png AB2/2SeCu2/1/rpa-pol-z.png
AB2/2SeCu2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 20.829
Interband polarizability (y) [Å] 20.829
Interband polarizability (z) [Å] 0.328
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

Miscellaneous details
Unique ID 2SeCu2-1
Number of atoms 6
Number of species 2
Formula Se2Cu4
Reduced formula SeCu2
Stoichiometry AB2
Unit cell area [Å2] 24.853
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SeCu2/Se2Cu4-681ec0040039
Old uid Se2Cu4-9dc9babd08a9
Space group (bulk in AA-stacking) P42_12
Space group number (bulk in AA-stacking) 90
Point group 422
Inversion symmetry No
Layer group number 54
Layer group p42_12
2D Bravais type Square (tp)
Thickness [Å] 3.017
Structure origin Wang23
Band gap (PBE) [eV] 0.146
Direct band gap (PBE) [eV] 0.146
gap_dir_nosoc 0.000
Miscellaneous details
Vacuum level [eV] 2.522
Fermi level wrt. vacuum (PBE) [eV] -5.061
Valence band maximum wrt. vacuum (PBE) [eV] -5.134
Conduction band minimum wrt. vacuum (PBE) [eV] -4.987
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 20.829
Interband polarizability (y) [Å] 20.829
Interband polarizability (z) [Å] 0.328
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -22.337
Magnetic No
Total magnetic moment [μB] 0.000
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
topology Not checked
Energy above convex hull [eV/atom] 0.014
Heat of formation [eV/atom] -0.111